N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine

C14H27NO2S — CID 54880893

IUPACN-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine
SMILESCCC1CCC(CNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C14H27NO2S/c1-2-12-3-5-13(6-4-12)11-15-14-7-9-18(16,17)10-8-14/h12-15H,2-11H2,1H3
InChIKeyJGJDIAUCYRTSLR-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.37
Rot. Bonds4

About N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine

N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 54880893) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine
PubChem CID54880893
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC NameN-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine
SMILESCCC1CCC(CNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C14H27NO2S/c1-2-12-3-5-13(6-4-12)11-15-14-7-9-18(16,17)10-8-14/h12-15H,2-11H2,1H3
InChIKeyJGJDIAUCYRTSLR-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine (CID 54880893) is N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine is CCC1CCC(CNC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is JGJDIAUCYRTSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-2-12-3-5-13(6-4-12)11-15-14-7-9-18(16,17)10-8-14/h12-15H,2-11H2,1H3.
What are the key properties of N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine?
N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 273.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylcyclohexyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 54880893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).